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TeraGrid Science Support. Nancy Wilkins-Diehr San Diego Supercomputer Center Area Director for Science Gateways. Talk Outline. User Support User Engagements Advanced Support for TeraGrid Applications (ASTA) Science Gateways Initial projects Deployment strategies - PowerPoint PPT Presentation

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  • TeraGrid Science SupportNancy Wilkins-DiehrSan Diego Supercomputer CenterArea Director for Science Gateways

  • Talk OutlineUser SupportUser EngagementsAdvanced Support for TeraGrid Applications (ASTA)Science GatewaysInitial projectsDeployment strategiesPreparation for expansionEducation, Outreach and Training (EOT)

  • Questions answered in this presentationHas user engagement been effective?How are user requirements investigated and defined?How for uncertainty and change in user requirements managed?How is usability evaluated, e.g., formatively and summatively?How are applications prioritized for implementation?What refinements or changes to 2.1-4 are envisaged?Has outreach been effective?How is the potential for the wider take up of applications assessed?How are applications being adapted for use by wider user communities?Has training been effective?How is effectiveness being assessed?What quality control measures are in place for training materials?What refinements or changes to 4.1-2 are envisaged?Science Gateways: The TeraGrid report refers to a document, a Science Gateway primer, that reports on general strategy for portal deployment. The reference given is http://wg.teragrig.org/Gateways but this site is private (a password is needed). Please forward a copy of this document. We would like to be able to assess the maturity of the Science Gateways activities. Please provide appropriate information during the presentations.Are effective science portal building environments available to the user community?If so, what is available? I.e., what science portals that invoke simulations and/or manage massive data sets are in operation across TeraGrid and used by discipline science communities?If not, what is the progress toward this?Has a Grid/Web Services environment been established?To what extent is it used by the science community?What cross connections / resource sharing have been made with other Grids?How much effort and funds have been/will be invested in developing and testing inter-grid interoperability?

  • TeraGrid User ServicesSergiu SanieleviciPittsburgh Supercomputing CenterArea Director for User Services

  • Components of User Support24/7 Help desk integrating all sitesTraining and tutorialsExtensive documentationTeraGrid User PortalUser contact teamIntensive supportASTAScience GatewaysUser Survey

  • TeraGrid User Portal VisionIntegrate important user capabilities in one place:Information services:Documentation, training, real time consultingNotification (news, MOTDs, next downtimes, etc.)Resources info, calendars, cross-site run schedulingNetwork infoAccount servicesAllocation requestsAllocation management & usage reportingAccounts management (including setting up grid credentials)Interactive servicesJob launchingFile transfersLinear workflowData miningListing of and access to data collectionsRemote vis (interactive), and eventually collaborativeWith personalizability and customizability, it can be a foundation for application portals and (some) science gateways

  • Proactive Approach to Discovering and Meeting User RequirementsUser Contact team for each allocated LRAC/MRAC projectResults in ability to understand, track and anticipate evolving needs of the usersCodes specifically written or requested by allocated users receive highest installation priorityOptimization, Scaling, I/O, ETF Network Utilization, Workflow mappingOvercoming application-level obstacles to portability and interoperationResolving third-party package issuesIntensive support for selected projects: ASTA Program

  • Plans for 2006Improve reach and quality of personalized, proactive user support systemImprove tracking and logging of staff-user interactionsImprove User Survey content, administration, and follow-upWork with external evaluatorsConsider new tools e.g. User Forum

  • Advanced Support for TeraGrid Applications (ASTA)Inaugurated 6/1/05; 10 projects now underwayAlready produced remarkable new science using TG-deployed software including the SC05 Analytics Challenge winner. Help users to:Achieve their science objectivesUtilize TeraGrid resources interestingly and effectivelyImprove the quality of the TeraGrid infrastructureProvide feedback to staff when testing, piloting and exercising TeraGrid capabilitiesSelection by TG staff, NSF, PIs willing and able to assign developer time from within their project.

  • Simulation of Blood Flow in Human Arterial Tree on the TeraGridSupported by NSF and TeraGrid

  • Simulating & Visualizing Human Arterial TreeSC05, Seattle, WAComputationVisualizationFlow dataFlow dataFlow data

  • What ASTA Helps WithNekTar development and portingMpich-G2 on heterogeneous platformsCross-platform access and firefightingVisualizationProject coordination

  • CMS on the TeraGridCompact Muon Solenoid Experiment Large Hadron Collider PI: Harvey Newman, CalTechTeraGrid ASTA Team: Tommy Minyard, Edward Walker, Kent Milfeld, Jeff GardnerSimulations running simultaneously across multiple TeraGrid sites, SDSC, NCSA and TACC, using grid middleware tool, GridShellComplex workflow consisting of multiple execution stages running a large number of serial jobs (~1000s) with very large datasets stored on SDSC HPSS and staged to local sites prior to job runsUsed 420K CPU hours on TeraGrid systems last year, usage expected to increase this and coming yearsCMS experiment is looking for the Higgs particles, thought to be responsible for mass, and to find supersymmetry, a necessary element for String theory.Currently running event simulations and reconstructions to validate methods prior to experimental data becoming available.Using the NSF TeraGrid for Parametric Sweep CMS Applications, to appear in Proceedings of the International Symposium on Nuclear Electronics and Computing (NEC2005), Sofia, Bulgaria, Sept. 2005

  • What TeraGrid Staff Helped With(pre-ASTA)GridShell development allows the TeraGrid to be used as a personal Condor poolCondor jobs scheduled across multiple sitesDo not need shared architectures or queuing systemsMakes use of TeraGrid protocols for data transferFits into existing Teragrid software stackCMS production chain run through this system 40,000 jobsSC05 demo

  • Current ASTA Projects Span Disciplines

  • Appendix re ASTA

  • Southern California Earthquake CenterInvolves 500+ scientists at 55 institutions worldwideFocuses on earthquake system science using Southern California as a natural laboratoryTranslates basic research into practical products for earthquake risk reductionASTA Team: Yifeng Cui (SDSC), Raghu Reddy (GIG)

  • CyberShake ProjectGoalComplete physics-based probabilistic seismic hazard calculation for Southern California, accounting for source complexity and 3D earth structureDesignSite-oriented Green functions optimized for 3D earth structureFull representation of source complexity by stochastic samplingPlansPhase I (2005): 6 sites, kinematic sources, low frequency (< 0.5 Hz)Phase II (2006): 625 sites, pseudo-dynamic sourcesPhase III (2007): 10,000 sites, dynamic sourcesPhase IV (2008): 10,000 sites, dynamic sources, broadband (0-10 Hz)Requirements35,000 SU runtime per site & 10 TB data volume per site for Phases I & II10 TB data volume must be accessible across grid during seismogram synthesis

  • CyberShake ProjectTechnology driversShared computing infrastructureHigh performance computingVolumetric data storageHigh throughput computingScientific workflowsDigital library3D/4D visualizations

  • SC05 HPC ANALYTICS CHALLENGE WINNER: SPICE: Simulated Pore Interactive Computing Environment Joint NSF-CISE/UK Research Council Experiment Translocation of biomolecules through protein pores. Size, complexity & timescale make computations expensive. Millions of CPU hours using simple MD. Need to do better...Novel Algorithm: Steered Molecular Dynamics to pull DNA through the pore. Jarzynski's Equation to compute equilibrium free energy profile from non-equilibrium pulling. Reduce comp. cost by approx. 100.

  • SPICE: Grid Computing Using Novel Algorithms Transform computationally intractable problem using novel algorithms. The solution not only exploits grid infrastructure, but requires it... Need to determine optimal choice of parameters. Requires interactive simulations and distributing mulitple large, parallel simulationsCouple distributed simulation and visualization: Live coupling -- use visualization to steer simulation Not just parameter steeringGrid facilitates novel analysis, greater resource utilization & uniform interface

  • What ASTA Helps WithASTA Team: ONeal, GuiangCross-platform access, code deployment, data management, and firefightingRealityGrid Teragrid impedance matchingProject coordination

  • Proposed ASTA Candidates

  • TeraGrid Science GatewaysNancy Wilkins-DiehrSan Diego Supercomputer CenterArea Director for User Services

  • Science GatewaysA new initiative for the TeraGridIncreasing investment by communities in their own cyberinfrastructure, but heterogeneous:ResourcesUsers from expert to K-12Software stacks, policiesScience GatewaysProvide TeraGrid Inside capabilitiesLeverage community investmentThree common forms:Web-based Portals Application programs running on users' machines but accessing services in TeraGridCoordinated access points enabling users to move seamlessly between TeraGrid and other grids.

  • Initial Focus on 10 GatewaysListed in Program PlanProposed Supplemental Activity: Empowering Science, Research, and DiscoveryRuss Miller, Mark Green, University of BuffaloEnabling scientific and engineering domain applications using Grid-enabling Application Templates (GATs), Porting 16 applications per year as well as

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